5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylic acid

C19H20F3N3O4 — CID 175274968

IUPAC5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylic acid
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c(C2OCCO2)c(C(=O)O)n1
InChIInChI=1S/C19H20F3N3O4/c1-9-12(5-4-6-13(9)19(20,21)22)10(2)23-16-14(18-28-7-8-29-18)15(17(26)27)24-11(3)25-16/h4-6,10,18H,7-8H2,1-3H3,(H,26,27)(H,23,24,25)/t10-/m1/s1
InChIKeySKKFQKHZSXQLNW-SNVBAGLBSA-N
MW411.38 g/mol
LogP4.03
Rot. Bonds5

About 5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylic acid

5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylic acid (PubChem CID 175274968) has the molecular formula C19H20F3N3O4 and a molecular weight of 411.38 g/mol. Its IUPAC name is 5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylic acid
PubChem CID175274968
Molecular FormulaC19H20F3N3O4
Molecular Weight411.38 g/mol
Exact Mass411.14
IUPAC Name5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylic acid
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c(C2OCCO2)c(C(=O)O)n1
InChIInChI=1S/C19H20F3N3O4/c1-9-12(5-4-6-13(9)19(20,21)22)10(2)23-16-14(18-28-7-8-29-18)15(17(26)27)24-11(3)25-16/h4-6,10,18H,7-8H2,1-3H3,(H,26,27)(H,23,24,25)/t10-/m1/s1
InChIKeySKKFQKHZSXQLNW-SNVBAGLBSA-N
XLogP4.03
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid
CID 175275113
2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide
CID 138750721
2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylamino]pyrimidin-4-yl]acetic acid
CID 175275034
methyl 2-[5-(1,3-dioxol-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate
CID 163365514
2-[[5-formyl-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid
CID 175275004
2-[6-[[(R)-cyclopropyl-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide
CID 175274961
2-[6-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide
CID 155431534
2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-morpholin-4-ylacetamide
CID 174210103
2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-morpholin-4-ylacetamide
CID 170692858
2-[5-(1,3-dioxolan-2-yl)-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]pyrimidin-4-yl]propanedioic acid
CID 174240776
2-[5-(1,3-dioxolan-2-yl)-6-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylamino]pyrimidin-4-yl]propanedioic acid
CID 174240778
6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine
CID 167166014

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylic acid?
The IUPAC name of 5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylic acid (CID 175274968) is 5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylic acid is Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c(C2OCCO2)c(C(=O)O)n1.
What is the InChIKey of 5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylic acid?
The InChIKey is SKKFQKHZSXQLNW-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H20F3N3O4/c1-9-12(5-4-6-13(9)19(20,21)22)10(2)23-16-14(18-28-7-8-29-18)15(17(26)27)24-11(3)25-16/h4-6,10,18H,7-8H2,1-3H3,(H,26,27)(H,23,24,25)/t10-/m1/s1.
What are the key properties of 5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylic acid?
5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylic acid has a molecular weight of 411.38 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 175274968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).